2-[(3-fluorophenyl)methyl]-5-methyl-7-(4-methylanilino)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one

C20H18FN5O — CID 53201570

IUPAC2-[(3-fluorophenyl)methyl]-5-methyl-7-(4-methylanilino)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
SMILESCc1ccc(Nc2cc(C)n3c(=O)n(Cc4cccc(F)c4)nc3n2)cc1
InChIInChI=1S/C20H18FN5O/c1-13-6-8-17(9-7-13)22-18-10-14(2)26-19(23-18)24-25(20(26)27)12-15-4-3-5-16(21)11-15/h3-11H,12H2,1-2H3,(H,22,23,24)
InChIKeyAGCJRDUZSWELGN-UHFFFAOYSA-N
MW363.40 g/mol
LogP3.44
Rot. Bonds4

About 2-[(3-fluorophenyl)methyl]-5-methyl-7-(4-methylanilino)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one

2-[(3-fluorophenyl)methyl]-5-methyl-7-(4-methylanilino)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one (PubChem CID 53201570) has the molecular formula C20H18FN5O and a molecular weight of 363.40 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl]-5-methyl-7-(4-methylanilino)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl]-5-methyl-7-(4-methylanilino)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
PubChem CID53201570
Molecular FormulaC20H18FN5O
Molecular Weight363.40 g/mol
Exact Mass363.15
IUPAC Name2-[(3-fluorophenyl)methyl]-5-methyl-7-(4-methylanilino)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
SMILESCc1ccc(Nc2cc(C)n3c(=O)n(Cc4cccc(F)c4)nc3n2)cc1
InChIInChI=1S/C20H18FN5O/c1-13-6-8-17(9-7-13)22-18-10-14(2)26-19(23-18)24-25(20(26)27)12-15-4-3-5-16(21)11-15/h3-11H,12H2,1-2H3,(H,22,23,24)
InChIKeyAGCJRDUZSWELGN-UHFFFAOYSA-N
XLogP3.44
TPSA64.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl]-5-methyl-7-(4-methylanilino)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The IUPAC name of 2-[(3-fluorophenyl)methyl]-5-methyl-7-(4-methylanilino)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one (CID 53201570) is 2-[(3-fluorophenyl)methyl]-5-methyl-7-(4-methylanilino)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl]-5-methyl-7-(4-methylanilino)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The canonical SMILES for 2-[(3-fluorophenyl)methyl]-5-methyl-7-(4-methylanilino)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one is Cc1ccc(Nc2cc(C)n3c(=O)n(Cc4cccc(F)c4)nc3n2)cc1.
What is the InChIKey of 2-[(3-fluorophenyl)methyl]-5-methyl-7-(4-methylanilino)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The InChIKey is AGCJRDUZSWELGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O/c1-13-6-8-17(9-7-13)22-18-10-14(2)26-19(23-18)24-25(20(26)27)12-15-4-3-5-16(21)11-15/h3-11H,12H2,1-2H3,(H,22,23,24).
What are the key properties of 2-[(3-fluorophenyl)methyl]-5-methyl-7-(4-methylanilino)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
2-[(3-fluorophenyl)methyl]-5-methyl-7-(4-methylanilino)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one has a molecular weight of 363.40 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl]-5-methyl-7-(4-methylanilino)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one is sourced from PubChem (CID 53201570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).